CID 134694266

Tildacerfont [inn]

Structural Information

Molecular Formula
C20H26ClN5OS
SMILES
CCC(CC)C1=CC(=NC2=C(C(=NN12)C)C3=C(SC(=N3)N4CCOCC4)Cl)C
InChI
InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)22-19-16(13(4)24-26(15)19)17-18(21)28-20(23-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3
InChIKey
CLKXPWDYEYIPFS-UHFFFAOYSA-N
Compound name
4-[5-chloro-4-(2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

25
Patents

419.15466 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16194 201.5
[M+Na]+ 442.14388 212.5
[M-H]- 418.14738 207.5
[M+NH4]+ 437.18848 210.7
[M+K]+ 458.11782 206.6
[M+H-H2O]+ 402.15192 192.3
[M+HCOO]- 464.15286 206.1
[M+CH3COO]- 478.16851 210.3
[M+Na-2H]- 440.12933 194.7
[M]+ 419.15411 208.3
[M]- 419.15521 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe